Binding information for 1ohr_ligand_2_35.mol2(FDBF00403)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ohr_ligand_2_35.mol2 | 1ohr | 1 | -6.57 | c1(c(c(ccc1)O)C)C(=O)NC | 12 |
Structure and binding mode of 1ohr_ligand_2_35.mol2(FDBF00403)
Important binding residues for 1ohr_ligand_2_35.mol2(FDBF00403)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ohr | GLY27 | -0.94 | -1.29 | -2.23 | 1.46 | -0.76 |
| 1ohr | ALA28 | -1.89 | -0.79 | -2.68 | 0.28 | -2.40 |
| 1ohr | ASP29 | -1.55 | -3.49 | -5.04 | 4.45 | -0.60 |
| 1ohr | ASP30 | -0.69 | -9.22 | -9.91 | 8.77 | -1.14 |
| 1ohr | ILE47 | -0.69 | 0.04 | -0.65 | -0.17 | -0.82 |
| 1ohr | GLY49 | -0.63 | -1.09 | -1.72 | 0.96 | -0.75 |
| 1ohr | ILE84 | -0.41 | -0.00 | -0.41 | -0.03 | -0.44 |
| 1ohr | ILE50 | -0.72 | -1.06 | -1.78 | 0.83 | -0.95 |
